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CHEMBRIDGE-ZINC04831838

 MMsINC code: MMs00794714
Type: Tautomer
Formula: C11H14ClN5S
SMILES:   Clc1ccc(cc1)CNCCSc1nnnn1C
InChI:   InChI=1/C11H14ClN5S/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8H2,1H3

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Potential Energy
Epot(MMFF94)=37.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.787 g/mol  logS: -3.12174  SlogP: 2.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520052  Sterimol/B1: 2.79563  Sterimol/B2: 3.5997  Sterimol/B3: 3.67064
  Sterimol/B4: 5.04939  Sterimol/L: 18.1264 
 
 Surface and Volume Properties
  Accessible surface: 526.009  Positive charged surface: 281.944  Negative charged surface: 209.166  Volume: 253.875
  Hydrophobic surface: 419.169  Hydrophilic surface: 106.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00794713
CHEMBRIDGE-ZINC04831838